ACCESSION: MSBNK-BAFG-CSL2311109442
RECORD_TITLE: Trifloxystrobin; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Trifloxystrobin
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₂₀H₁₉F₃N₂O₄
CH$EXACT_MASS: 408.1297
CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F
CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3
CH$LINK: CAS 141517-21-7
CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.037 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0002-4900000000-62974044a27d81b23b30
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  65.046 18.2 24
  74.0207 23.6 32
  75.0278 89 120
  77.0443 37.9 51
  78.0519 8.2 11
  79.0586 7.8 10
  89.0426 246.2 334
  90.0496 73.8 100
  91.058 84.5 114
  95.0322 320.8 436
  99.0067 10.5 14
  103.0563 34.1 46
  104.0586 17.4 23
  105.0713 9.4 12
  115.0441 24 32
  116.0511 267.2 363
  117.059 79.5 108
  118.0663 90.2 122
  119.0118 15.4 20
  119.0492 7.5 10
  123.0363 12.8 17
  125.021 142.3 193
  130.0664 171.8 233
  131.074 125.6 170
  132.0814 14.9 20
  145.0262 734.9 999
  146.0626 18.4 25
  173.0328 14.8 20
  186.0533 33.7 45
//